BioLiP

PDB

BioLiP

PDB CCD ID:

C29

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O3

InChI:

InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)

InChIKey:

XWYHWMDBIRZPFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c2ccc1c(OCCN1C)c2
CACTVS 3.370	CN1CCOc2cc(ccc12)C(O)=O
OpenEye OEToolkits 1.7.6	CN1CCOc2c1ccc(c2)C(=O)O

Name:

4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

ZINC:

ZINC000004271792

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).